(2S)-N-(2-ethyl-1H-1,3-benzodiazol-6-yl)-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide

• ChemBase ID: 474720
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(C(=O)Nc2cc3[nH]c(nc3cc2)CC)[C@H](C(=O)N2CCCCC2)CCC1
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)N1CCC[C@H]1C(=O)N1CCCCC1
• InChI: InChI=1S/C20H27N5O2/c1-2-18-22-15-9-8-14(13-16(15)23-18)21-20(27)25-12-6-7-17(25)19(26)24-10-4-3-5-11-24/h8-9,13,17H,2-7,10-12H2,1H3,(H,21,27)(H,22,23)/t17-/m0/s1
• InChIKey: CHHVUMFBFNBEKP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-ethyl-1H-1,3-benzodiazol-6-yl)-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-(2-ethyl-3H-1,3-benzodiazol-5-yl)-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-N-(2-ethyl-1H-benzimidazol-6-yl)-2-(piperidin-1-ylcarbonyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.230307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3017117
• LogD (pH = 7.4): 1.9943237
• Log P: 2.0211341
• Molar Refractivity: 104.4977 cm^3
• Polarizability: 40.58534 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -3.02
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3